Forcite Forcite Calculation\Setup Forcite Calculation ☒ Setup Energy Job Control Task: Task: Geometry Optimizalion More... Quality: Customized 单点能计算 几何优化 Forcite Calculation 动力学模拟 Setup Energy Job Control Task: Geometry Optimization More... 淬火模拟 ality: Energy Geometry Optimization Dynamics Quench 退火模拟 Anneal Shear Confined Shear Run Help 剪切模拟 Cohesive Energy Densitu 限制性剪切模拟 内聚能密度计算 Run Kelp 力学特性计算 精度控制(Quality)
Task: 单点能计算 几何优化 动力学模拟 淬火模拟 退火模拟 剪切模拟 限制性剪切模拟 内聚能密度计算 力学特性计算 精度控制（Quality） Forcite Forcite Calculation\Setup
Forcite Forcite Calculation\Setup\Geometry Optimization\More Forcite Calculation Setup Energy Job Control Task: Geometry Optimizalion More... Setup菜单- Forcite Geometry Opti... Geometry Optimization/More Algorithm: Smart Convergence tolerance 。 算法(Algorithm) Quality. Fine 精确计算法(Smat);最速下降法 Energy: 1.0e-4 kcal/mol (Steepest descent);共轭梯度法 Force: 0.005 kcal/mol/ (Conjugate gradient);牛顿法(Quasi- Stress: 0.005 GPa Newton);ABNR法 Displacement: 5.0e-5 A 。 精度控制(Quality) Run Help 能量(Energy):力(Force);应力(stress); Mat.iteratione: 6000 位置(Displacement) Extemal pressure: 0.0 GPa 模拟时间(max.iterations) Optimize cell 静态压力(extermal pressure) Motion groups 优化单胞(optimize cell)) Keep motion groups rigid More_.. 运动单元(Motion groups) ■Ignore invaiiant terms Kelp
Forcite Forcite Calculation\ Setup\Geometry Optimization\More
Forcite Forcite Calculation\Setup\Quench\More Forcite Quench Dynanics 淬火步数(Qench every) Quench every 5000 Foreite Geomtry Opti.☒ Dynamics options: Algorthm Smait 控制了MD中输出构象的步数 Convergence tolerance Geometry optimization options: Quality Fne 动力学选项 Energy: 1.0e-d kcal/mol ·几何优化选项 Forcite Dynamies Foice: 0.005 kcal/mol/ Dynamics BarostaAdStre 0.005 GPa Ensemble NPT Displacement 5.0e5 Initial velocities: 淬火模拟指的是每进行一次MD, Curenit Temperature: 298.0 K Max iterations: 600 则进行一次几何优化 Pressue 0.0 GPeExternol pesue 0.0 GPa Times城ep 1.0 Optmize cell Total simuation time 5.0 Motion groups Number of steps 5000 Keep motion groups rigid More teeo线p4yey 5000 t的厂e Help
Forcite Forcite Calculation\ Setup\Quench\More
Forcite Forcite Calculation\Setup\Anneal\More Forcite Anneal Dynamics 退火循环数(Annealing cycles) Dynamics Forcite Geosetry Opti.. Annealing cycles: Alpothm: Smat 初始温度(Initial temperature) Convergece tolerance Initial temperature 中间循环温度(Mid-cycle Qualy Fire Mid-cycle temper Energ: 1.0e4 kca/mol temperature) Hesinatsmoo a Force 0005 kca/mol/ Forcite Dynsaica Stest 0005 GPa 初始温度与中间循环温度之间取得 Dyorics Thermostat Beros Displacement 50e-5 Ensemble NPT 温度点个数 Ind velocitie Random Max.iteraiont: 6000 每个温度点动力学模拟步数 Tencestote 2900 Externa petsure 00 GPa Pressue 00 Optmee cel 总的模拟步数(Total number of Time step 1.0 Molion groups Tcld tefotion hme Keep notion groups rigd More steps tH0 te d se间 000 gntre aeisr时r Help ·几何优化 Frathe oulput evely Help
Forcite Forcite Calculation\ Setup\Anneal\More
Forcite Forcite Calculation\Setup\Cohesive Energy Calculating intramolecular interactions Forcite Cohesive Energy Density and output Study Table file Calculate intramolecular energies Study Table file include inputed Include structure in study table configuration file Help Forcite Calculation\Setup\ Forcite Mechanical Properties Forcite Geometry Optimizati..3 Mechanical Properties\More Algorithm:Sme Optimize structure first More... Corvergence toletance Structure Optimization Number of steps for each strain: 4 Duality: Medium Energy 0.007 kcal/mol Define the number of strains produced Maximum strain amplitude: .003 Force: 0.5 kcal/mol/? Strain pattern: 厂Stess 5 GPa in the strain mode.Even values are # 22 2 ZX 罗 厂Displacement:0015 recommended (2-100). Max iterations: 500 Point out the maximum structure Extemal pressute: 00 GPa 厂Optimee cel deformation.The value between 0.001 Motion groups- 厂Keep motion groups rigid Mote and 0.1 is more reasonable. 厂ignote invatiant fem Help Strain pattern Strain tensor matrix, Help determined by structural symmetry
• Calculating intramolecular interactions and output Study Table file • Study Table file include inputed configuration file Structure Optimization • Define the number of strains produced in the strain mode. Even values are recommended (2-100). • Point out the maximum structure deformation. The value between 0.001 and 0.1 is more reasonable. • Strain pattern Strain tensor matrix, determined by structural symmetry. Forcite Forcite Calculation\ Setup\Cohesive Energy Forcite Calculation\Setup\ Mechanical Properties\More